PlantaeDB Logo
Login Sign-up

11-Hydroxy-12-(11-hydroxy-10-oxo-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-12-yl)-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-10-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID eafd4c57-5a88-4c0d-b379-d9e23490dfbc
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines
IUPAC Name 11-hydroxy-12-(11-hydroxy-10-oxo-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-12-yl)-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H14N4O4/c35-27-19(15-9-11-31-23-13-5-1-3-7-17(13)33-25(21(15)23)29(27)37)20-16-10-12-32-24-14-6-2-4-8-18(14)34-26(22(16)24)30(38)28(20)36/h1-12,35-36H
InChI Key PQCIJJQRXDNHAS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H14N4O4
Molecular Weight 494.50 g/mol
Exact Mass 494.10150494 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.51
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 11-Hydroxy-12-(11-hydroxy-10-oxo-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-12-yl)-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-10-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9802 98.02%
Caco-2 - 0.9118 91.18%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.6380 63.80%
OATP2B1 inhibitior - 0.5627 56.27%
OATP1B1 inhibitior + 0.9431 94.31%
OATP1B3 inhibitior + 0.9432 94.32%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8938 89.38%
P-glycoprotein inhibitior - 0.5291 52.91%
P-glycoprotein substrate - 0.9281 92.81%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.7716 77.16%
CYP2C9 inhibition + 0.7576 75.76%
CYP2C19 inhibition - 0.5052 50.52%
CYP2D6 inhibition - 0.8660 86.60%
CYP1A2 inhibition + 0.5782 57.82%
CYP2C8 inhibition + 0.5285 52.85%
CYP inhibitory promiscuity + 0.5728 57.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6658 66.58%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.6092 60.92%
Skin irritation - 0.7837 78.37%
Skin corrosion - 0.9588 95.88%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6636 66.36%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6212 62.12%
skin sensitisation - 0.8789 87.89%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.4715 47.15%
Acute Oral Toxicity (c) III 0.4102 41.02%
Estrogen receptor binding + 0.7846 78.46%
Androgen receptor binding + 0.8151 81.51%
Thyroid receptor binding + 0.5167 51.67%
Glucocorticoid receptor binding + 0.6776 67.76%
Aromatase binding + 0.5774 57.74%
PPAR gamma + 0.7502 75.02%
Honey bee toxicity - 0.9028 90.28%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7588 75.88%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.16% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 98.06% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.60% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.61% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.91% 89.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 93.11% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.06% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.99% 83.57%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.78% 96.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.47% 94.00%
CHEMBL2581 P07339 Cathepsin D 90.37% 98.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.67% 95.83%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.99% 99.15%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.51% 94.62%
CHEMBL1937 Q92769 Histone deacetylase 2 84.26% 94.75%
CHEMBL1781 P11387 DNA topoisomerase I 84.09% 97.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.19% 86.33%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.69% 92.67%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.41% 91.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.21% 93.10%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.84% 93.99%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 80.24% 95.72%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 136908890
LOTUS LTS0175940
wikiData Q105213159